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Kannemann and Becke's GGA PW86PBE-XDM functional in Firefly?
TG3D
lo_z_pwr@yahoo.com
The subject functional appears to provide excellent energy and distance behavior for all three major non-covalent interactions (electrostatic, H-bonding and dispersive (vdW)). Are there any plans to incorporate this functional into a future version of Firefly? If not, I have a really difficult question: which of the built-in functional and options would be a runner-up to PW86PBE-XDM?
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Tue Oct 4 '16 0:32am
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